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CHEBI:216249 - (DMAdda3)Nodularin

ChEBI IDCHEBI:216249
ChEBI Name(DMAdda3)Nodularin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H58N8O10
Net Charge0
Average Mass810.950
Monoisotopic Mass810.42759
SMILESC/C=C1/C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@@H](O)Cc2ccccc2)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
InChIInChI=1S/C40H58N8O10/c1-7-30-37(54)47-33(39(57)58)25(5)35(52)45-28(14-11-19-43-40(41)42)36(53)44-27(24(4)34(51)46-29(38(55)56)17-18-32(50)48(30)6)16-15-22(2)20-23(3)31(49)21-26-12-9-8-10-13-26/h7-10,12-13,15-16,20,23-25,27-29,31,33,49H,11,14,17-19,21H2,1-6H3,(H,44,53)(H,45,52)(H,46,51)(H,47,54)(H,55,56)(H,57,58)(H4,41,42,43)/b16-15+,22-20+,30-7-/t23-,24-,25-,27-,28-,29+,31-,33+/m0/s1
InChIKeyPUTRVMDQKQUTHJ-LGCCCXFXSA-N
Species of MetaboliteComponentSourceComments
Nodulariaspeciesmigena (ncbitaxon:70799) - DOI (10.1021/jo00088a014)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
(DMAdda3)Nodularin (CHEBI:216249) is a oligopeptide (CHEBI:25676)
IUPAC Name 
(2Z,5R,6S,9S,12S,13S,16R)-9-[3-(diaminomethylideneamino)propyl]-2-ethylidene-12-[(1E,3E,5S,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid
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